Kinetic Isotope Effects
Methods for calculation of kinetic isotope effects and their application to reactions catalysed by enzymes are surveyed, including consideration of cut-off approximations both old and new, empirical bond-order–bond-energy approaches, quantum-mechanical cluster methods, and hybrid quantum mechanics/molecular mechanical methods. The unifying feature is the use of a Hessian matrix of force constants within the harmonic approximation. The merits of methods appropriate for supramolecular systems, including enzymes, are discussed in contrast to commonly used methods developed for gas-phase molecules, and the importance of averaging in conformationally flexible systems is emphasised.
Citation : Williams, I.H. and Wilson, P.B. (2016) Kinetic Isotope Effects. In: Tunon, I. and Moliner, V. eds. Simulating Enzyme Reactivity : Computational Methods in Enzyme Catalysis. Royal Society of Chemistry pp. 150-184
ISBN : 9781782624295
Research Institute : Leicester Institute for Pharmaceutical Innovation - From Molecules to Practice (LIPI)
Peer Reviewed : Yes
- Leicester School of Pharmacy